3-(4-(1-methyl-1H-imidazol-5-yl)-1H-1,2,3-triazol-1-yl)-N-(3-(trifluoromethoxy)phenyl)benzamide

ID: ALA4790120

PubChem CID: 146294020

Max Phase: Preclinical

Molecular Formula: C20H15F3N6O2

Molecular Weight: 428.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)F)c3)c2)nn1

Standard InChI:  InChI=1S/C20H15F3N6O2/c1-28-12-24-10-18(28)17-11-29(27-26-17)15-6-2-4-13(8-15)19(30)25-14-5-3-7-16(9-14)31-20(21,22)23/h2-12H,1H3,(H,25,30)

Standard InChI Key:  UMMRSRGYFUEAOD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.8719   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8708   -3.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5788   -3.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2885   -3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2856   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5770   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9973   -3.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0840   -4.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8837   -4.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2912   -3.8618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7433   -3.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2180   -5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8105   -6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3583   -6.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1044   -6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0176   -5.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6240   -4.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1627   -3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4553   -3.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1621   -4.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4540   -4.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7484   -4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408   -4.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0398   -5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7521   -6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4568   -5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7544   -6.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4632   -7.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4654   -8.0812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0396   -6.6820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2501   -7.4744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
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  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  4  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  9 12  1  0
 16 17  1  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 22 23  1  0
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 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790120

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 428.37

Molecular Weight (Monoisotopic): 428.1209

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 86.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.29

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -2.00

References

1.  (2020)  Triazole benzamide derivatives as gpr142 agonists, 

Source

Source(1):

• Patent Bioactivity Data